5-[[3-chloro-4-[2-(2,4-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

C22H22ClNO4S2 — CID 2895232

About 5-[[3-chloro-4-[2-(2,4-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one

5-[[3-chloro-4-[2-(2,4-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 2895232) has the molecular formula C22H22ClNO4S2 and a molecular weight of 464.01 g/mol. Its IUPAC name is 5-[[3-chloro-4-[2-(2,4-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

• Compound Name: 5-[[3-chloro-4-[2-(2,4-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• PubChem CID: 2895232
• Molecular Formula: C22H22ClNO4S2
• Molecular Weight: 464.01 g/mol
• Exact Mass: 463.07
• IUPAC Name: 5-[[3-chloro-4-[2-(2,4-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
• SMILES: CCOc1cc(C=C2SC(=S)NC2=O)cc(Cl)c1OCCOc1ccc(C)cc1C
• InChI: InChI=1S/C22H22ClNO4S2/c1-4-26-18-11-15(12-19-21(25)24-22(29)30-19)10-16(23)20(18)28-8-7-27-17-6-5-13(2)9-14(17)3/h5-6,9-12H,4,7-8H2,1-3H3,(H,24,25,29)
• InChIKey: JHTRMRCULMSYKO-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 56.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.01
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[3-chloro-4-[2-(2,4-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The IUPAC name of 5-[[3-chloro-4-[2-(2,4-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one (CID 2895232) is 5-[[3-chloro-4-[2-(2,4-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one.

What is the SMILES notation for 5-[[3-chloro-4-[2-(2,4-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The canonical SMILES for 5-[[3-chloro-4-[2-(2,4-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is CCOc1cc(C=C2SC(=S)NC2=O)cc(Cl)c1OCCOc1ccc(C)cc1C.

What is the InChIKey of 5-[[3-chloro-4-[2-(2,4-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

The InChIKey is JHTRMRCULMSYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO4S2/c1-4-26-18-11-15(12-19-21(25)24-22(29)30-19)10-16(23)20(18)28-8-7-27-17-6-5-13(2)9-14(17)3/h5-6,9-12H,4,7-8H2,1-3H3,(H,24,25,29).

What are the key properties of 5-[[3-chloro-4-[2-(2,4-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one?

5-[[3-chloro-4-[2-(2,4-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 464.01 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-chloro-4-[2-(2,4-dimethylphenoxy)ethoxy]-5-ethoxyphenyl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 2895232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).